Compound Detail
CHEMBL5598576
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Basic Information
| ChEMBL ID | CHEMBL5598576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBDKUHJVDDPOHR-HXUWFJFHSA-N |
4
Targets
16
Activities
2
Assay Types
18
PK Parameters
15
Publications
0
Known Names
Molecular Properties
405.9
MW (Da)
4.36
ALogP
3
HBA
3
HBD
53.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 7.82
EC50 5 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.82 | 7.5417 | 15.0 | 6 |
| NS3 CHEMBL5705861 | IC50 | 6.89 | 6.62 | 129.0 | 3 |
| Zika virus CHEMBL4296612 | EC50 | 6.02 | 5.614 | 964.0 | 5 |
| NS3 protease CHEMBL5705863 | IC50 | 4.62 | 4.585 | 23817.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
| Fu | 0.07 | - | Homo sapiens |
| Fu | 0.07 | - | Mus musculus |
| Fu | 0.9 | - | Bos taurus |
| Fu | 0.08 | - | Mus musculus |
| Fu | 0.1 | - | Homo sapiens |
| Fu | 0.9 | - | Bos taurus |
| T1/2 | 2.888 | hr | Homo sapiens |
| T1/2 | 2.888 | hr | Homo sapiens |
| T1/2 | 2.888 | hr | Homo sapiens |
| T1/2 | 2.888 | hr | Mus musculus |
| T1/2 | 2.888 | hr | Homo sapiens |
| T1/2 | 2.888 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5674856 | ADMET | 30 |
| - | 10.6019/CHEMBL5665440 | ADMET | 24 |
| - | 10.6019/CHEMBL5674852 | ADMET | 16 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 14 |
| - | 10.6019/CHEMBL5661955 | ADMET | 14 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 8 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 6 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 6 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 4 |
| - | 10.6019/CHEMBL5598561 | Nonstructural protein 3 | 3 |
| - | 10.6019/CHEMBL5604061 | NS3 | 3 |
| - | 10.6019/CHEMBL5604064 | NS3 protease | 3 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 3 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 3 |
| - | 10.6019/CHEMBL5674850 | No relevant target | 3 |
Data from ChEMBL 36 via Core Engine